N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

C17H35NO2S — CID 106735642

IUPACN-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H35NO2S/c1-7-18-13-15-8-10-17(5,6)12-14(15)9-11-21(19,20)16(2,3)4/h14-15,18H,7-13H2,1-6H3
InChIKeyWIYCIORUEGMNBA-UHFFFAOYSA-N
MW317.54 g/mol
LogP3.64
Rot. Bonds6

About N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 106735642) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID106735642
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC NameN-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H35NO2S/c1-7-18-13-15-8-10-17(5,6)12-14(15)9-11-21(19,20)16(2,3)4/h14-15,18H,7-13H2,1-6H3
InChIKeyWIYCIORUEGMNBA-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 106735642) is N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is WIYCIORUEGMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-7-18-13-15-8-10-17(5,6)12-14(15)9-11-21(19,20)16(2,3)4/h14-15,18H,7-13H2,1-6H3.
What are the key properties of N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 317.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 106735642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).